CID 3073766

Pyrazolo(3,4-d)thiazolo(3,2-a)pyrimidin-4(1h)-one, 6-(4-bromophenyl)-

Structural Information

Molecular Formula
C13H7BrN4OS
SMILES
C1=CC(=CC=C1C2=CSC3=NC4=C(C=NN4)C(=O)N23)Br
InChI
InChI=1S/C13H7BrN4OS/c14-8-3-1-7(2-4-8)10-6-20-13-16-11-9(5-15-17-11)12(19)18(10)13/h1-6H,(H,15,17)
InChIKey
XHIMTGRYHIHMSD-UHFFFAOYSA-N
Compound name
12-(4-bromophenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.9524 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.95968 158.6
[M+Na]+ 368.94162 177.5
[M-H]- 344.94512 166.7
[M+NH4]+ 363.98622 177.4
[M+K]+ 384.91556 164.3
[M+H-H2O]+ 328.94966 159.6
[M+HCOO]- 390.95060 175.1
[M+CH3COO]- 404.96625 174.2
[M+Na-2H]- 366.92707 164.8
[M]+ 345.95185 183.3
[M]- 345.95295 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.